(6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one

C26H27N5O3 — CID 110063452

IUPAC(6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
SMILESO=C1COc2ccccc2C/C=C/C[C@H]2CN(C(=O)c3cccc(-n4cnnc4)c3)CC[C@H]2N1
InChIInChI=1S/C26H27N5O3/c32-25-16-34-24-11-4-3-7-19(24)6-1-2-8-21-15-30(13-12-23(21)29-25)26(33)20-9-5-10-22(14-20)31-17-27-28-18-31/h1-5,7,9-11,14,17-18,21,23H,6,8,12-13,15-16H2,(H,29,32)/b2-1+/t21-,23+/m0/s1
InChIKeyUTEWJCWUQPFNJM-WKSVDYBKSA-N
MW457.53 g/mol
LogP2.80
Rot. Bonds2

About (6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one

(6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one (PubChem CID 110063452) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is (6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one.

Molecular Properties

Compound Name(6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
PubChem CID110063452
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name(6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
SMILESO=C1COc2ccccc2C/C=C/C[C@H]2CN(C(=O)c3cccc(-n4cnnc4)c3)CC[C@H]2N1
InChIInChI=1S/C26H27N5O3/c32-25-16-34-24-11-4-3-7-19(24)6-1-2-8-21-15-30(13-12-23(21)29-25)26(33)20-9-5-10-22(14-20)31-17-27-28-18-31/h1-5,7,9-11,14,17-18,21,23H,6,8,12-13,15-16H2,(H,29,32)/b2-1+/t21-,23+/m0/s1
InChIKeyUTEWJCWUQPFNJM-WKSVDYBKSA-N
XLogP2.80
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124969122
(6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
CID 133067849
(1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 155902604
[4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 138377727
[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72901260
[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70786561
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110108008
(4-thiomorpholin-4-ylpiperidin-1-yl)-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72927458
(9aR)-8-methyl-2-[3-(1,2,4-triazol-4-yl)benzoyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95124209
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 25355501
1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698952
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 97188851

Frequently Asked Questions

What is the IUPAC name of (6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The IUPAC name of (6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one (CID 110063452) is (6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one.
What is the SMILES notation for (6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The canonical SMILES for (6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one is O=C1COc2ccccc2C/C=C/C[C@H]2CN(C(=O)c3cccc(-n4cnnc4)c3)CC[C@H]2N1.
What is the InChIKey of (6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The InChIKey is UTEWJCWUQPFNJM-WKSVDYBKSA-N. The full InChI is InChI=1S/C26H27N5O3/c32-25-16-34-24-11-4-3-7-19(24)6-1-2-8-21-15-30(13-12-23(21)29-25)26(33)20-9-5-10-22(14-20)31-17-27-28-18-31/h1-5,7,9-11,14,17-18,21,23H,6,8,12-13,15-16H2,(H,29,32)/b2-1+/t21-,23+/m0/s1.
What are the key properties of (6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
(6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one has a molecular weight of 457.53 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one is sourced from PubChem (CID 110063452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).